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Proton transfer through the water gossamer

Proceedings of the National Academy of Sciences - PNAS, 2013-08, Vol.110 (34), p.13723-13728

2013

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Density-functional tight-binding: basic concepts and applications to molecules and clusters

Advances in physics: X, 2020-01, Vol.5 (1), p.1710252

2020

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Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors

Chemical science (Cambridge), 2021-02, Vol.12 (13), p.479-4721

2021

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The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

Journal of the American Chemical Society, 2012-05, Vol.134 (20), p.8557-8569

2012

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Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water

Theoretical chemistry accounts, 2022, Vol.141 (7)

2022

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Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials: Theoretical and Experimental Characterization

Inorganic chemistry, 2018-08, Vol.57 (16), p.9814-9825

2018

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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Molecules (Basel, Switzerland), 2019-04, Vol.24 (9), p.1653

2019

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Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study

The Journal of chemical physics, 2019-01, Vol.150 (1), p.014303-014303

2019

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Nuclear quantum effects and hydrogen bond fluctuations in water

Proceedings of the National Academy of Sciences - PNAS, 2013-09, Vol.110 (39), p.15591-15596

2013

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Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion

The journal of physical chemistry. B, 2023-09, Vol.127 (35), p.7590-7601

2023

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Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations

Journal of physical chemistry. C, 2023-07, Vol.127 (27), p.12953-12966

2023

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Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution

The journal of physical chemistry letters, 2021-08, Vol.12 (30), p.7278-7284

2021

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Aqueous solutions: state of the art in ab initio molecular dynamics

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2014-03, Vol.372 (2011), p.20120482-20120482

2014

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Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.765-773

2016

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Threshold collision induced dissociation of protonated water clusters

The Journal of chemical physics, 2023-11, Vol.159 (18)

2023

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Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-12, Vol.121 (49), p.9485-9494

2017

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Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (42), p.8469-8483

2016

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Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold

Journal of physics. Condensed matter, 2018-08, Vol.30 (30), p.303001-303001

2018

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Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges

The journal of physical chemistry. B, 2020-08, Vol.124 (34), p.7421-7432

2020

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Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4041-4051

2018

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Synthesis, crystal and electronic structures and magnetic properties of Li2SnMo3O8: A novel reduced molybdenum oxide containing Mo3O13 cluster units

Journal of solid state chemistry, 2013-05, Vol.201, p.312-316

2013

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Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

Theoretical chemistry accounts, 2021-07, Vol.140 (7), Article 95

2021

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Evaluation of 95Mo Nuclear Shielding and Chemical Shift of [Mo6X14]2– Clusters in the Liquid Phase

Inorganic chemistry, 2015-08, Vol.54 (16), p.7673-7683

2015

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High-Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo-Diamond Frameworks Built up from Hexanuclear Tantalum Clusters

Chemistry : a European journal, 2011-05, Vol.17 (22), p.6263-6271

2011

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Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base

The journal of physical chemistry. B, 2014-12, Vol.118 (48), p.13903-13912

2014

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Proton transfer through the water gossamer

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water

Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials: Theoretical and Experimental Characterization

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study

Nuclear quantum effects and hydrogen bond fluctuations in water

Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion

Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations

Photoinduced Ligand Exchange Dynamics of a Polypyridyl Ruthenium Complex in Aqueous Solution

Aqueous solutions: state of the art in ab initio molecular dynamics

Ab Initio Quality NMR Parameters in Solid-State Materials Using a High-Dimensional Neural-Network Representation

Threshold collision induced dissociation of protonated water clusters

Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold

Simulation of Liquids with the Tight-Binding Density-Functional Approach and Improved Atomic Charges

Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches

Synthesis, crystal and electronic structures and magnetic properties of Li2SnMo3O8: A novel reduced molybdenum oxide containing Mo3O13 cluster units

Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer

Evaluation of 95Mo Nuclear Shielding and Chemical Shift of [Mo6X14]2– Clusters in the Liquid Phase

High-Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo-Diamond Frameworks Built up from Hexanuclear Tantalum Clusters

Ab Initio Molecular Dynamics Study of the Mechanism of Proton Recombination with a Weak Base

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